3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole

C27H25N3O — CID 127027707

IUPAC3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C27H25N3O/c1-2-3-7-19-12-14-20(15-13-19)21-8-6-9-22(16-21)27-29-26(31-30-27)17-23-18-28-25-11-5-4-10-24(23)25/h4-6,8-16,18,28H,2-3,7,17H2,1H3
InChIKeySZMAEGYIPULBKA-UHFFFAOYSA-N
MW407.52 g/mol
LogP6.82
Rot. Bonds7

About 3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole

3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 127027707) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID127027707
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C27H25N3O/c1-2-3-7-19-12-14-20(15-13-19)21-8-6-9-22(16-21)27-29-26(31-30-27)17-23-18-28-25-11-5-4-10-24(23)25/h4-6,8-16,18,28H,2-3,7,17H2,1H3
InChIKeySZMAEGYIPULBKA-UHFFFAOYSA-N
XLogP6.82
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole (CID 127027707) is 3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole is CCCCc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1.
What is the InChIKey of 3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is SZMAEGYIPULBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O/c1-2-3-7-19-12-14-20(15-13-19)21-8-6-9-22(16-21)27-29-26(31-30-27)17-23-18-28-25-11-5-4-10-24(23)25/h4-6,8-16,18,28H,2-3,7,17H2,1H3.
What are the key properties of 3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 407.52 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 127027707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).